molcompview 0.1.0

MolCompass Visualization Tool: Visualize your Chemical Space

The MolCompass application

Introduction

`MolCompassViewer` is a part of the `MolCompass` project. It is a tool that provides a pretrained parametric t-SNE model for chemical space visualization and the visual validation of QSAR/QSPR models.

Installation

pip install molcompview

Run

molcompview <input.csv>

Usage

MolCompassViewer intelligently identifies the types of columns within the CSV file, selecting an operational mode based on the presence of specific column types, primarily the molecular structures encoded as SMILES strings.

Operational Modes

• STRUCTURE ONLY: Activated when only the SMILES column is identified. Focuses on visualizing molecular structures, omitting additional features like color layers and QSAR/QSPR model analyses.
• ALTERNATIVE: Triggered when additional categorical or numerical columns are found alongside the SMILES column, excluding the Ground Truth and Probabilities columns. Focuses on exploring the chemical space of compounds, which does not apply to the analysis of models. Users can customize point colors in the visualization based on selected properties.
• NORMAL: Dedicated to the visual analysis of binary QSAR/QSPR models. Available when the CSV file comprises SMILES strings along with Ground Truth and predicted probabilities columns, unlocking access to exclusive features for visualizing binary QSAR/QSPR models.

Screenshots